3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.0596 2.4742 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8832 -2.8055 -0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9175 0.3152 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6919 -1.0629 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2278 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5952 0.7263 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -0.6517 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2179 1.2601 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 -0.0772 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6854 -1.5968 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7767 -1.9480 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0809 -1.4524 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5484 2.2721 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 1.6115 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1311 -1.1448 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7175 0.4149 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 1.1159 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2093 -0.2592 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6276 -3.0243 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 -2.1553 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6097 2.5264 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 2.7493 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1429 2.7480 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5338 2.6883 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3332 -2.2126 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 1.0030 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9293 1.0020 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 -0.4181 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8254 1.8031 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 -0.6424 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 10 2 0 0 0 0
3 4 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 9 2 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 15 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
15 18 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-dimethylanthracene-9,10-dione
4.2 InChl
InChI=1S/C16H12O2/c1-9-7-8-13-14(10(9)2)16(18)12-6-4-3-5-11(12)15(13)17/h3-8H,1-2H3
4.3 InChlKey
GNRPVZNNVOGXHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
| 中文名称 |
英文名称 |
拉丁文名称 |
| 人参叶 |
Ginseng Leaf |
Folium Ginseng |
7. 相关靶点
8. 相关疾病
